N,8-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 703217
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1oc(cc1)C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1ccc(o1)C)C)CCN(CC2)C
• InChI: InChI=1S/C20H33N3O2/c1-5-10-23-15-20(8-11-21(3)12-9-20)13-18(23)19(24)22(4)14-17-7-6-16(2)25-17/h6-7,18H,5,8-15H2,1-4H3
• InChIKey: AKGCUXPKBGLHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,8-dimethyl-N-[(5-methyl-2-furyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.6090474
• LogD (pH = 7.4): -1.9676104
• Log P: 1.7760049
• 摩尔折射率: 101.795 cm^3
• 极化性: 39.381565 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.64
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5